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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Calculation of the lonization Potentials of the DNA Bases in Aqueous Medium
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Calculation of the lonization Potentials of the DNA Bases in Aqueous Medium

机译：水性介质中DNA碱基电离势的计算

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摘要

Projected MP2/6-31++G(d,p)ionization potential calculations have recently been performed on the DNA bases in the gas phase and in aqueous solution(J.Phys.Chem.A,2004,6373).The goal of the present work is to explore methods to perform these same calculations with density functional theory.New results for the vertical ionization potentials for the DNA bases at the B3LYP/6-31++G(d,p)level are close to the PMP2 results and also close to the experimental results.Vertical ionization potentials for the DNA bases in aqueous medium at the PCM/B3LYP/6-31++G(d,p)level are thymine 5.41,(5.36),cytosine 5.32,(5.24),adenine 5.05,(5.08),and guanine 4.71,(4.77)eV.The numbers in parentheses are the previous PCM/PMP2 results.Again,the DFT results are comparable to the PMP2 results.Results are also presented for the vertical ionization potential of 5-MeC in the gas phase and also in aqueous solution.This results in a cytosine base that has an IP more like a purine and may therefore have to be considered to be in competition with guanine as a hole trap.
机译：最近已经在气相和水溶液中对DNA碱基进行了预测的MP2 / 6-31 ++ G（d，p）电离势的计算（J.Phys.Chem.A，2004,6373）。目前的工作是探索利用密度泛函理论进行相同计算的方法。B3LYP / 6-31 ++ G（d，p）水平的DNA碱基垂直电离势的新结果与PMP2结果接近PCM / B3LYP / 6-31 ++ G（d，p）水平的水介质中DNA碱基的垂直电离能为胸腺嘧啶5.41，（5.36），胞嘧啶5.32，（5.24） ，腺嘌呤5.05，（5.08）和鸟嘌呤4.71，（4.77）eV。括号中的数字是先前的PCM / PMP2结果。同样，DFT结果与PMP2结果相当。还给出了垂直电离势的结果。在气相中以及在水溶液中的5 MeC含量。这导致胞嘧啶碱基的IP更像是嘌呤，因此可能不得不考虑o与鸟嘌呤竞争作为陷阱。

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